2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 343249
• Molecular Formular: C21H20FN3O
• Molecular Mass: 349.4014032
• Monoisotopic Mass: 349.1590405
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc3c(cc2)CCC3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H20FN3O/c22-16-8-9-17-18(12-16)24-20(23-17)19-5-2-10-25(19)21(26)15-7-6-13-3-1-4-14(13)11-15/h6-9,11-12,19H,1-5,10H2,(H,23,24)
• InChIKey: JIVBCEOVCXDCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-2-pyrrolidinyl]-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.014111
• LogD (pH = 7.4): 4.121668
• Log P: 4.123277
• Molar Refractivity: 98.1638 cm^3
• Polarizability: 37.99198 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -4.36
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2